(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H25N5O6 — CID 70491646

IUPAC(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc2c(cc1OC)C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2
InChIInChI=1S/C21H25N5O6/c1-30-13-5-10-3-4-12(11(10)6-14(13)31-2)25-19-16-20(23-8-22-19)26(9-24-16)21-18(29)17(28)15(7-27)32-21/h5-6,8-9,12,15,17-18,21,27-29H,3-4,7H2,1-2H3,(H,22,23,25)/t12?,15-,17-,18-,21-/m1/s1
InChIKeyLWFNPZTWTORIMW-VFEVTHQJSA-N
MW443.46 g/mol
LogP0.55
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70491646) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID70491646
Molecular FormulaC21H25N5O6
Molecular Weight443.46 g/mol
Exact Mass443.18
IUPAC Name(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc2c(cc1OC)C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2
InChIInChI=1S/C21H25N5O6/c1-30-13-5-10-3-4-12(11(10)6-14(13)31-2)25-19-16-20(23-8-22-19)26(9-24-16)21-18(29)17(28)15(7-27)32-21/h5-6,8-9,12,15,17-18,21,27-29H,3-4,7H2,1-2H3,(H,22,23,25)/t12?,15-,17-,18-,21-/m1/s1
InChIKeyLWFNPZTWTORIMW-VFEVTHQJSA-N
XLogP0.55
TPSA144.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14888630
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754342
2-(hydroxymethyl)-5-[6-[(7-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol
CID 14888652
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754533
2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 14888644
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2S,3R,4S,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56620851
(3R,4S)-2-[6-[[(2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155694828
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 70491646) is (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1cc2c(cc1OC)C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LWFNPZTWTORIMW-VFEVTHQJSA-N. The full InChI is InChI=1S/C21H25N5O6/c1-30-13-5-10-3-4-12(11(10)6-14(13)31-2)25-19-16-20(23-8-22-19)26(9-24-16)21-18(29)17(28)15(7-27)32-21/h5-6,8-9,12,15,17-18,21,27-29H,3-4,7H2,1-2H3,(H,22,23,25)/t12?,15-,17-,18-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 443.46 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70491646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).